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PUBCHEM-ZINC00689929

 MMsINC code: MMs02728255
Type: Neutral
Formula: C24H22N2O7
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(cc(OCC(OCC)=O)cc3)c4)C2=O)C(O)(CC)C1
=O
InChI:   InChI=1/C24H22N2O7/c1-3-24(30)17-9-19-21-14(10-26(19)22(28)16(17)11-33-23(24)29)7-13-8-15(5-6-18(13)25-21)32-12-20(27)31-4-2/h5-9,30H,3-4,10-12H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.447 g/mol  logS: -5.2033  SlogP: 2.1343  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.012681  Sterimol/B1: 2.12998  Sterimol/B2: 2.43579  Sterimol/B3: 4.05181
  Sterimol/B4: 8.33023  Sterimol/L: 22.9322 
 
 Surface and Volume Properties
  Accessible surface: 727.887  Positive charged surface: 460.571  Negative charged surface: 261.358  Volume: 399.5
  Hydrophobic surface: 470.272  Hydrophilic surface: 257.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.